GENERAL INFO

Title: Isofenphos_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388310
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6393 5.2888 3.5654 7.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815

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Energies

Energy Value Units
SCF Done: -1681.72792500 Eh
Zero-point correction 0.378462 Eh
Thermal correction to Energy 0.403360 Eh
Thermal correction to Enthalpy 0.404304 Eh
Thermal correction to Gibbs Free Energy 0.323050 Eh
Sum of electronic and zero-point Energies -1681.349463 Eh
Sum of electronic and thermal Energies -1681.324565 Eh
Sum of electronic and thermal Enthalpies -1681.323621 Eh
Sum of electronic and thermal Free Energies -1681.404875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6393 5.2888 3.5654 7.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792500 Eh

Energy Value Units
HF -1681.727925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6393 5.2888 3.5654 7.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792500 Eh

Energy Value Units
HF -1681.727925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6393 5.2888 3.5654 7.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1681.82516775 Eh

Energy Value Units
HF -1681.8251678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6425 5.2410 3.3743 7.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1843 -137.3275 -152.5142 14.6954 -2.9838 3.8265

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